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Electronic Supplementary Information (ESI)

Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C. This journal is © The Royal Society of Chemistry 2015 Electronic Supplementary Information (ESI) CO catalytic oxidation on Al-doped graphene-like ZnO monolayer sheets: a first-principles study Dongwei Ma1,, Qinggao Wang1, Tingxian Li1, Zhenjie Tang1, Gui Yang1, Chaozheng He2,, and Zhansheng Lu3 1School of Physics, Anyang Normal University, Anyang 455000, China 2Physics and Electronic Engineering College, Nanyang Normal University, Nanyang 473061, China 3 College of Physics and Electronic Engineering, Henan Normal University, Xinxiang 453007, China Corresponding author. E-mail: [email protected] (Dongwei Ma). Corresponding author. E-mail: [email protected] (Chaozheng He). (a) Ea = 0.02 eV (b) Ea = 0.02 eV (c) Ea = 0.02 eV d = 3.23 Å d = 3.08 Å d = 2.97 Å (d) Ea = 0.03 eV (e) Ea = 0.01 eV d = 2.91 Å d = 3.22 Å Fig. S1. Several atomic configurations for the O ((a), (b), and (c)) and CO ((d) and Fig. S1 2 (e)) adsorption on the pristine g-ZnO monolayer sheet. The nearest distance between the adsorbed molecules and the sheet, and the adsorption energies are given. 2.12 Å 1.39 Å 2.13 Å 2.14 Å 1.39 Å 2.09 Å (a) Ea = 0.86 eV (b) Ea = 1.15 eV Fig. S2. Atomic configurations of two typical states for the O2 adsorption at the sites away from the doped Al atom on the Al-g-ZnO monolayer sheet. The adsorption energies are given. Fig. S2 (a) (d) Ea = 0.13 eV Ea = 0.04 eV (b) (e) Ea = 0.24 eV Ea = 0.11 eV (c) (f) Ea = 0.15 eV Ea = 0.23 eV Fig. S3. The atomic configurations and adsorption energies for the states of O2 dissociative adsorption on the Al-g-ZnO monolayer sheet. The O atoms from the dissociated O2 are denoted as blue spheres. The adsorption energies were calculated with respect to the free O2 molecule and the bare Al-g-ZnO sheet. (a) 3.22 Å 2.18 Å 1.94 Å 2.10 Å 1.60 Å 1.66 Å (b) 2.08 Å 2.03 Å 2.30 Å 2.96 Å Fig. S4. Atomic configuration of the considered initial (left) and fully optimized (right) states for the coadsorption of O2 and CO molecules on the Al-g-ZnO monolayer sheet. Fig. S3 2.54 Å 1.48 eV (a) (b) Fig. S5. Atomic configuration of the carbonate-like MS state and the state of CO2 physisorbed on the atomic O-covered Al-g-ZnO monolayer sheet are shown in (a) and (b), respectively. The former is more stable than the latter by 1.48 eV. Fig. S4.

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